%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
N 1.264986 -0.0013 0.001048
C 2.443065 -0.000736 0.00202
S 4.087012 0.000108 0.001539
Fe -0.728639 -0.001101 -0.000012
C -2.501187 0.001824 -0.000054
C -0.65354 -1.72055 0.567392
C -0.649432 0.366146 -1.772658
C -0.651116 1.352479 1.202589
O -3.663056 0.004431 0.001591
O -0.584253 -2.820093 0.930473
O -0.576733 0.60195 -2.906079
O -0.579611 2.218839 1.970593

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


